The paper studies the structural, thermo- and electronic properties of
the silanone group (SG, oxygen double-bond) as bulk defect of amorphous
SiO2 (a-SiO2), whose supercell consists of 108 atoms, and the molecular
dynamics and first principle calculations are used. The results
theoretically prove the existence and good thermo-stability of SG as
bulk defect in a-SiO2. Besides, the electronic density of states (DOS)
and orbital-resolved partial DOS (PDOS) are studied as well. The results
show that new electronic state distribution in the band gap of a-SiO2 is
found, as well as reduced width of the band gap, which are produced by
the SG defect. (C) 2015 Elsevier B.V. All rights reserved.